このエピソードについて
We discuss the paper Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models with the author Prof. Heather J. Kulik.
Papers discussed in this episode:
- (Main discussion) Duan, C.; Janet, J. P.; Liu, F.; Nandy, A.; Kulik, H. J. Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. J. Chem. Theory Comput. 2019, 15 (4), 2331–2345. https://doi.org/10.1021/acs.jctc.9b00057.
- (More on uncertainty metrics in latent space) Janet, J. P.; Duan, C.; Yang, T.; Nandy, A.; Kulik, H. J. A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery. Chem. Sci. 2019, 10 (34), 7913–7922. https://doi.org/10.1039/C9SC02298H.
- (Follow-up paper with active learning) Janet, J. P.; Ramesh, S.; Duan, C.; Kulik, H. Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization. 2019. https://doi.org/10.26434/chemrxiv.11367572.v1.
Kulik group website: http://hjkgrp.mit.edu/
英語
アメリカ合衆国
文字起こし 🔗
Are you the producer of this podcast?
Add a podcast transcript
Need Audio-to-Text?
Transcribe with Listen411 in Just 60 Seconds
このポッドキャストの他のエピソード
Our guest on this episode is Dr. Ekin Doğuş Çubuk from Google Brain.
Our guest for this episode is Prof. Dr. O. Anatole von Lilienfeld from the University of Basel.Some relevant papers:
Huang, B., and von Lilienfeld, O. A., The ‘DNA’ of Chemistry: Scalable Quantum Machine Learning with ‘Amons.’ arXiv:1707.04146, (2017)
Ramakrishnan, R., Dral, P. O., Rupp, M., and v…
Our guest on this episode is Professor Gábor Csányi from the University of Cambridge.Some relevant papers:
Bartok, A. P., Payne, M. C., Kondor, R., and Csanyi, G., Gaussianapproximation potentials: the accuracy of quantum mechanics, without the electrons. Physical Review Letters, doi:10.1103/PhysR…
Our guest on this episode is Professor Kieron Burke from the University of California, Irvine.
免責: このページに埋め込まれているポッドキャストとアートワークは Stanford Materials Computation and Theory Group, Qian Yang's lab at the University of Connecticut からのものであり、その所有者の所有物であり、Listen Notes, Inc. と提携または承認されていません。
